Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.3553,.8451,-2.4098;.0486,1.6301,-2.0266;-1.1113,.6544,-1.8176;2.7855,.8672,.3199;.5184,-.1491,2.2384;.0179,.6453,1.966;-.7668,-1.8314,.482;-.1065,-1.8217,-.2321;1.3401,-.1088,1.7087;-.3319,-1.3095,1.1938;2.7247,-.0689,.5331;2.2561,-.4623,-.2316;1.2063,-1.1667,-1.4745;1.6021,-1.6501,-2.2061;.6838,-.4368,-1.8821;-2.1864,.2308,-.4688;-3.1269,.0428,-.5463;-1.7614,-.5926,-.1182;-1.0132,1.9976,1.3024;-1.5247,1.4428,.6816;-1.6326,2.2047,2.0084; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.0125287903 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.365e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.3553,.8451,-2.4098;.0486,1.6301,-2.0266;-1.1113,.6544,-1.8176;2.7855,.8672,.3199;.5184,-.1491,2.2384;.0179,.6453,1.966;-.7668,-1.8314,.482;-.1065,-1.8217,-.2321;1.3401,-.1088,1.7087;-.3319,-1.3095,1.1938;2.7247,-.0689,.5331;2.2561,-.4623,-.2316;1.2063,-1.1667,-1.4745;1.6021,-1.6501,-2.2061;.6838,-.4368,-1.8821;-2.1864,.2308,-.4688;-3.1269,.0428,-.5463;-1.7614,-.5926,-.1182;-1.0132,1.9976,1.3024;-1.5247,1.4428,.6816;-1.6326,2.2047,2.0084; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1527 GEPOL Volume 815.8966 GEPOL Surface-area 658.3662 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01022494 392.01252879 -926.02275373 -1516.80820750 590.78545376 -0.06368712 -1064.68141672 530.67119178 2.00629209 34.999965951401 34.999965951401 69.999931902802 -35.079149865263 -3.126928778157 -38.206078643421 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3419 -530.2979 -530.1739 -530.0416 -530.0126 -529.8795 -529.6747 -30.5783 -30.3008 -30.1333 -29.9400 -29.8435 -29.7393 -29.3205 -16.3404 -16.1498 -15.8803 -15.8429 -15.7656 -15.5863 -15.5232 -13.3166 -12.7437 -12.6236 -12.3907 -12.0159 -11.9454 -11.4729 -10.2197 -10.1723 -10.0759 -9.9514 -9.8917 -9.8581 -9.6218 2.9325 4.1803 4.6830 5.0037 5.2386 6.0230 7.2789 8.0011 8.1196 8.7383 9.1142 9.2028 9.6044 9.8665 22.5745 23.0258 23.2039 23.6042 23.7639 24.1885 24.2648 24.9630 25.2181 25.5470 26.3874 26.8323 26.9468 27.4504 27.4833 27.7050 28.2212 28.7988 29.2726 29.7940 30.5677 31.1744 31.3614 31.7396 31.9316 32.6367 33.1024 33.2562 33.3625 34.6681 34.7572 35.5284 38.2471 39.3039 40.0355 45.4255 47.9236 48.0248 48.2181 48.3127 48.3911 48.4634 48.5186 48.5355 48.5902 48.7609 48.7946 48.8605 48.8727 49.0228 49.2007 49.3203 49.3642 49.5518 49.9358 51.1658 51.6925 53.3169 53.6114 54.1066 54.4568 54.8129 55.7779 67.7989 68.2589 68.6655 69.0791 69.5669 70.3221 70.9546 73.7177 73.8435 74.2484 74.5284 74.7155 74.9755 75.2626 685.7661 690.7029 691.6971 693.6678 694.7070 695.0906 696.5801 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.907826 0.461088 0.465624 0.456434 -0.951464 0.443179 -0.938681 0.450387 0.445320 0.448033 -0.913746 0.460334 -0.898825 0.469204 0.466464 -0.900474 0.471885 0.467176 -0.912695 0.459945 0.458635 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9078 0.5389 0.5344 0.5436 8.9515 0.5568 8.9387 0.5496 0.5547 0.5520 8.9137 0.5397 8.8988 0.5308 0.5335 8.9005 0.5281 0.5328 8.9127 0.5401 0.5414 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9078 0.4611 0.4656 0.4564 -0.9515 0.4432 -0.9387 0.4504 0.4453 0.4480 -0.9137 0.4603 -0.8988 0.4692 0.4665 -0.9005 0.4719 0.4672 -0.9127 0.4599 0.4586 1.6398 0.7717 0.8058 0.7761 1.5832 0.8305 1.6063 0.8159 0.8287 0.8288 1.6236 0.8121 1.6825 0.7651 0.8077 1.6861 0.7634 0.8080 1.6235 0.8110 0.7742 1.6398 0.7717 0.8058 0.7761 1.5832 0.8305 1.6063 0.8159 0.8287 0.8288 1.6236 0.8121 1.6825 0.7651 0.8077 1.6861 0.7634 0.8080 1.6235 0.8110 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7728 0.6719 0.1651 0.1336 0.7771 0.6878 0.6853 0.1631 0.1425 0.7095 0.6674 0.1821 0.1065 0.1441 0.6738 0.1364 0.7631 0.6395 0.7603 0.6222 0.1302 0.6780 0.7759 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 5 18 6 7 6 9 6 17 7 12 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007481976 -533.958055246635 -0.92945 -0.13170 -1.06115 1.15760 0.08708 1.24468 -1.32174 -0.39773 -1.71947 2.37315 6.03206 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.3564,.8435,-2.4093;.0507,1.6293,-2.0302;-1.1109,.657,-1.8135;2.7842,.8677,.3177;.52,-.1512,2.2372;.0139,.6427,1.9726;-.7669,-1.8319,.481;-.1047,-1.8226,-.2312;1.3393,-.1025,1.7045;-.335,-1.3083,1.1934;2.7253,-.0681,.5321;2.2557,-.4632,-.2313;1.2055,-1.1674,-1.4742;1.6028,-1.6515,-2.2045;.6845,-.4372,-1.8833;-2.1859,.2315,-.4677;-3.1265,.0441,-.5457;-1.7617,-.5914,-.1145;-1.0122,1.9981,1.3056;-1.5173,1.4501,.6727;-1.6378,2.1941,2.0093; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.0271358867 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.366e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.3564,.8435,-2.4093;.0507,1.6293,-2.0302;-1.1109,.657,-1.8135;2.7842,.8677,.3177;.52,-.1512,2.2372;.0139,.6427,1.9726;-.7669,-1.8319,.481;-.1047,-1.8226,-.2312;1.3393,-.1025,1.7045;-.335,-1.3083,1.1934;2.7253,-.0681,.5321;2.2557,-.4632,-.2313;1.2055,-1.1674,-1.4742;1.6028,-1.6515,-2.2045;.6845,-.4372,-1.8833;-2.1859,.2315,-.4677;-3.1265,.0441,-.5457;-1.7617,-.5914,-.1145;-1.0122,1.9981,1.3056;-1.5173,1.4501,.6727;-1.6378,2.1941,2.0093; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1528 GEPOL Volume 815.7437 GEPOL Surface-area 658.0292 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01026119 392.02713589 -926.03739708 -1516.83523762 590.79784054 -0.06379709 -1064.67865225 530.66839106 2.00629747 34.999965808670 34.999965808670 69.999931617340 -35.078791958705 -3.126932112855 -38.205724071560 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3424 -530.2977 -530.1725 -530.0465 -530.0135 -529.8782 -529.6736 -30.5772 -30.2998 -30.1313 -29.9378 -29.8433 -29.7370 -29.3185 -16.3392 -16.1498 -15.8769 -15.8428 -15.7641 -15.5889 -15.5200 -13.3182 -12.7476 -12.6210 -12.3901 -12.0178 -11.9435 -11.4701 -10.2198 -10.1722 -10.0740 -9.9490 -9.8937 -9.8565 -9.6206 2.9315 4.1780 4.6838 5.0009 5.2403 6.0239 7.2815 8.0003 8.1223 8.7409 9.1175 9.1982 9.6022 9.8685 22.5799 23.0108 23.2004 23.6054 23.7603 24.1960 24.2621 24.9590 25.2161 25.5353 26.3881 26.8409 26.9423 27.4514 27.4833 27.6923 28.2281 28.8059 29.2667 29.7997 30.5556 31.1672 31.3583 31.7411 31.9308 32.6451 33.1034 33.2540 33.3671 34.6852 34.7546 35.5136 38.2679 39.3249 40.0572 45.4266 47.9259 48.0265 48.2155 48.3134 48.3919 48.4700 48.5186 48.5339 48.5912 48.7611 48.7954 48.8595 48.8738 49.0222 49.2045 49.3251 49.3675 49.5520 49.9324 51.1663 51.6672 53.3072 53.6104 54.1122 54.4658 54.8126 55.7902 67.8212 68.2542 68.6489 69.0570 69.5712 70.3227 70.9365 73.7230 73.8171 74.2429 74.5781 74.7251 74.9811 75.2551 685.7658 690.7215 691.6927 693.6507 694.7047 695.1043 696.5825 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.907969 0.461069 0.465720 0.456468 -0.951440 0.443202 -0.938820 0.450389 0.445211 0.448119 -0.913663 0.460354 -0.898817 0.469208 0.466484 -0.900644 0.471944 0.467144 -0.912609 0.459999 0.458652 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9080 0.5389 0.5343 0.5435 8.9514 0.5568 8.9388 0.5496 0.5548 0.5519 8.9137 0.5396 8.8988 0.5308 0.5335 8.9006 0.5281 0.5329 8.9126 0.5400 0.5413 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9080 0.4611 0.4657 0.4565 -0.9514 0.4432 -0.9388 0.4504 0.4452 0.4481 -0.9137 0.4604 -0.8988 0.4692 0.4665 -0.9006 0.4719 0.4671 -0.9126 0.4600 0.4587 1.6397 0.7716 0.8057 0.7760 1.5832 0.8305 1.6062 0.8160 0.8288 0.8287 1.6237 0.8121 1.6826 0.7651 0.8077 1.6859 0.7633 0.8080 1.6238 0.8109 0.7742 1.6397 0.7716 0.8057 0.7760 1.5832 0.8305 1.6062 0.8160 0.8288 0.8287 1.6237 0.8121 1.6826 0.7651 0.8077 1.6859 0.7633 0.8080 1.6238 0.8109 0.7742 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7729 0.6716 0.1652 0.1338 0.7771 0.6878 0.6851 0.1632 0.1425 0.7094 0.6673 0.1822 0.1067 0.1444 0.6738 0.1365 0.7630 0.6394 0.7602 0.6221 0.1298 0.6783 0.7758 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 5 18 6 7 6 9 6 17 7 12 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007483533 -533.958073430520 -0.93383 -0.13155 -1.06538 1.16469 0.08708 1.25177 -1.32642 -0.39757 -1.72399 2.38204 6.05466 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.3564,.8435,-2.4093;.0507,1.6293,-2.0302;-1.1109,.657,-1.8135;2.7842,.8677,.3177;.52,-.1512,2.2372;.0139,.6427,1.9726;-.7669,-1.8319,.481;-.1047,-1.8226,-.2312;1.3393,-.1025,1.7045;-.335,-1.3083,1.1934;2.7253,-.0681,.5321;2.2557,-.4632,-.2313;1.2055,-1.1674,-1.4742;1.6028,-1.6515,-2.2045;.6845,-.4372,-1.8833;-2.1859,.2315,-.4677;-3.1265,.0441,-.5457;-1.7617,-.5914,-.1145;-1.0122,1.9981,1.3056;-1.5173,1.4501,.6727;-1.6378,2.1941,2.0093; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.0271358867 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.366e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.3564,.8435,-2.4093;.0507,1.6293,-2.0302;-1.1109,.657,-1.8135;2.7842,.8677,.3177;.52,-.1512,2.2372;.0139,.6427,1.9726;-.7669,-1.8319,.481;-.1047,-1.8226,-.2312;1.3393,-.1025,1.7045;-.335,-1.3083,1.1934;2.7253,-.0681,.5321;2.2557,-.4632,-.2313;1.2055,-1.1674,-1.4742;1.6028,-1.6515,-2.2045;.6845,-.4372,-1.8833;-2.1859,.2315,-.4677;-3.1265,.0441,-.5457;-1.7617,-.5914,-.1145;-1.0122,1.9981,1.3056;-1.5173,1.4501,.6727;-1.6378,2.1941,2.0093; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1528 GEPOL Volume 815.7437 GEPOL Surface-area 658.0292 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01026730 392.02713589 -926.03740319 -1516.83553700 590.79813381 -0.06379720 -1064.67906340 530.66879610 2.00629672 34.999965808951 34.999965808951 69.999931617903 -35.078803122052 -3.126932548508 -38.205735670561 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3415 -530.2979 -530.1753 -530.0472 -530.0139 -529.8782 -529.6743 -30.5774 -30.2999 -30.1319 -29.9383 -29.8436 -29.7372 -29.3187 -16.3392 -16.1500 -15.8775 -15.8432 -15.7644 -15.5890 -15.5201 -13.3184 -12.7475 -12.6213 -12.3903 -12.0180 -11.9437 -11.4703 -10.2197 -10.1724 -10.0750 -9.9495 -9.8937 -9.8565 -9.6208 2.9314 4.1779 4.6835 5.0007 5.2401 6.0238 7.2812 8.0002 8.1220 8.7408 9.1173 9.1982 9.6022 9.8683 22.5798 23.0106 23.2001 23.6052 23.7602 24.1959 24.2621 24.9588 25.2159 25.5350 26.3878 26.8408 26.9422 27.4513 27.4830 27.6921 28.2278 28.8057 29.2666 29.7995 30.5555 31.1671 31.3580 31.7407 31.9306 32.6450 33.1032 33.2538 33.3669 34.6849 34.7544 35.5136 38.2677 39.3248 40.0570 45.4264 47.9255 48.0264 48.2154 48.3132 48.3918 48.4700 48.5184 48.5338 48.5910 48.7608 48.7951 48.8593 48.8737 49.0219 49.2041 49.3249 49.3674 49.5518 49.9322 51.1661 51.6670 53.3071 53.6103 54.1121 54.4657 54.8124 55.7900 67.8207 68.2539 68.6486 69.0568 69.5711 70.3228 70.9364 73.7228 73.8167 74.2428 74.5781 74.7248 74.9809 75.2551 685.7653 690.7209 691.6918 693.6504 694.7044 695.1036 696.5823 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.908018 0.461088 0.465728 0.456470 -0.951450 0.443212 -0.938821 0.450394 0.445199 0.448120 -0.913666 0.460366 -0.898815 0.469211 0.466490 -0.900629 0.471939 0.467132 -0.912615 0.460032 0.458635 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9080 0.5389 0.5343 0.5435 8.9515 0.5568 8.9388 0.5496 0.5548 0.5519 8.9137 0.5396 8.8988 0.5308 0.5335 8.9006 0.5281 0.5329 8.9126 0.5400 0.5414 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9080 0.4611 0.4657 0.4565 -0.9515 0.4432 -0.9388 0.4504 0.4452 0.4481 -0.9137 0.4604 -0.8988 0.4692 0.4665 -0.9006 0.4719 0.4671 -0.9126 0.4600 0.4586 1.6396 0.7716 0.8057 0.7760 1.5831 0.8305 1.6062 0.8160 0.8288 0.8287 1.6237 0.8121 1.6826 0.7651 0.8076 1.6859 0.7633 0.8080 1.6238 0.8109 0.7742 1.6396 0.7716 0.8057 0.7760 1.5831 0.8305 1.6062 0.8160 0.8288 0.8287 1.6237 0.8121 1.6826 0.7651 0.8076 1.6859 0.7633 0.8080 1.6238 0.8109 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7728 0.6715 0.1652 0.1338 0.7771 0.6878 0.6851 0.1631 0.1425 0.7094 0.6673 0.1822 0.1067 0.1445 0.6737 0.1365 0.7630 0.6394 0.7602 0.6221 0.1298 0.6783 0.7758 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 5 18 6 7 6 9 6 17 7 12 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007483533 -533.958079539595 -0.93383 -0.13150 -1.06533 1.16469 0.08707 1.25177 -1.32642 -0.39762 -1.72404 2.38205 6.05468